Real-time, real-space implementation of the linear response time-dependent density-functional theory

被引：186
|
作者：
Yabana, K [1 ]
Nakatsukasa, T
Iwata, JI
Bertsch, GF
机构：
[1] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki 3058571, Japan
[2] Univ Tsukuba, Inst Phys, Tsukuba, Ibaraki 3058571, Japan
[3] Univ Washington, Dept Phys, Seattle, WA 98195 USA
[4] Univ Washington, Inst Nucl Theory, Seattle, WA 98195 USA
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 05期
关键词：
D O I：
10.1002/pssb.200642005
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We review our methods to calculate optical response of molecules in the linear response time-dependent density-functional theory. Three distinct formalisms which are implemented in the three-dimensional grid representation are explained in detail. They are the real-time method solving the time-dependent Kohn-Sham equation in the time domain, the modified Sternheimer method which calculates the response to an external field of fixed frequency, and the matrix eigenvalue approach. We also illustrate treatments of the scattering boundary condition, needed to accurately describe photoionization processes. Finally, we show how the real-time formalism for molecules can be used to determine the response of infinite periodic systems. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：1121 / 1138
页数：18
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